Követés
Alberto Otero de la Roza
Alberto Otero de la Roza
E-mail megerősítve itt: fluor.quimica.uniovi.es - Kezdőlap
Cím
Hivatkozott rá
Hivatkozott rá
Év
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
46432017
Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
A Otero-de-la-Roza, D Abbasi-Pérez, V Luaña
Computer Physics Communications 182 (10), 2232-2248, 2011
5852011
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 184102, 2020
554*2020
Critic2: A program for real-space analysis of quantum chemical interactions in solids
A Otero-de-la-Roza, ER Johnson, V Luaña
Computer Physics Communications 185 (3), 1007-1018, 2014
4742014
A benchmark for non-covalent interactions in solids
A Otero-De-La-Roza, ER Johnson
The Journal of chemical physics 137 (5), 054103, 2012
3382012
Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data
A Otero-de-la-Roza, V Luaña
Computer Physics Communications 182 (8), 1708-1720, 2011
2692011
Revealing non-covalent interactions in solids: NCI plots revisited
A Otero-De-La-Roza, ER Johnson, J Contreras-García
Physical Chemistry Chemical Physics 14 (35), 12165-12172, 2012
2682012
Critic: a new program for the topological analysis of solid-state electron densities
A Otero-de-la-Roza, MA Blanco, AM Pendás, V Luaña
Computer Physics Communications 180 (1), 157-166, 2009
2612009
Van der Waals interactions in solids using the exchange-hole dipole moment model
A Otero-De-La-Roza, ER Johnson
The Journal of chemical physics 136 (17), 174109, 2012
2062012
Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
A Otero-De-La-Roza, ER Johnson
The Journal of chemical physics 138 (20), 204109, 2013
1562013
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
GA DiLabio, ER Johnson, A Otero-de-la-Roza
Physical Chemistry Chemical Physics 15 (31), 12821-12828, 2013
1342013
Emergent properties of an organic semiconductor driven by its molecular chirality
Y Yang, B Rice, X Shi, JR Brandt, R Correa da Costa, GJ Hedley, ...
ACS nano 11 (8), 8329-8338, 2017
1162017
Halogen bonding from dispersion-corrected density-functional theory: the role of delocalization error
A Otero-De-La-Roza, ER Johnson, GA DiLabio
Journal of Chemical Theory and Computation 10 (12), 5436-5447, 2014
1042014
Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure
MR Vazirisereshk, H Ye, Z Ye, A Otero-De-La-Roza, MQ Zhao, Z Gao, ...
Nano letters 19 (8), 5496-5505, 2019
962019
Extreme density-driven delocalization error for a model solvated-electron system
ER Johnson, A Otero-De-La-Roza, SG Dale
The Journal of chemical physics 139 (18), 184116, 2013
942013
Density-functional description of electrides
SG Dale, A Otero-de-la-Roza, ER Johnson
Physical Chemistry Chemical Physics 16 (28), 14584-14593, 2014
832014
Noncovalent interactions in density functional theory
GA DiLabio, A Otero‐de‐la‐Roza
Reviews in computational chemistry 29, 1-97, 2016
822016
Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation
A Otero-de-la-Roza, V Luaña
Physical Review B 84 (18), 184103, 2011
782011
Many-body dispersion interactions from the exchange-hole dipole moment model
A Otero-De-La-Roza, ER Johnson
The Journal of chemical physics 138 (5), 054103, 2013
752013
Exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction
SR Whittleton, A Otero-De-La-Roza, ER Johnson
Journal of chemical theory and computation 13 (2), 441-450, 2017
612017
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Cikkek 1–20